6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one

C19H14N2O4S2 — CID 87820208

IUPAC6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(OCc1ccccc1)C(=O)CO2
InChIInChI=1S/C19H14N2O4S2/c22-17-11-24-15-7-6-13(9-16-18(23)20-19(26)27-16)8-14(15)21(17)25-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23,26)
InChIKeyJLAAYVYIGPXPLS-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.03
Rot. Bonds4

About 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one

6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one (PubChem CID 87820208) has the molecular formula C19H14N2O4S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one
PubChem CID87820208
Molecular FormulaC19H14N2O4S2
Molecular Weight398.47 g/mol
Exact Mass398.04
IUPAC Name6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(OCc1ccccc1)C(=O)CO2
InChIInChI=1S/C19H14N2O4S2/c22-17-11-24-15-7-6-13(9-16-18(23)20-19(26)27-16)8-14(15)21(17)25-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23,26)
InChIKeyJLAAYVYIGPXPLS-UHFFFAOYSA-N
XLogP3.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one
CID 76552648
[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate
CID 90967440
4-[(2,6-dimethylphenyl)methyl]-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87820491
(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87952377
4-[(4-tert-butylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552569
4-[2-(4-methoxyphenyl)ethyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 73446413
4-[(2,3-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87822209
4-[3-(4-methylphenyl)propyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 139232298
4-[(2,5-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552640
4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552657
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928

Frequently Asked Questions

What is the IUPAC name of 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one (CID 87820208) is 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one is O=C1NC(=S)SC1=Cc1ccc2c(c1)N(OCc1ccccc1)C(=O)CO2.
What is the InChIKey of 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one?
The InChIKey is JLAAYVYIGPXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S2/c22-17-11-24-15-7-6-13(9-16-18(23)20-19(26)27-16)8-14(15)21(17)25-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23,26).
What are the key properties of 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one?
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one has a molecular weight of 398.47 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 87820208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).